MAT_SCI 358: Modelling and Simulation in Materials Science and Engineering

Quarter Offered

Winter : MWF 11:00 ; Rondinelli/Emery


314, 315, 316-1, 351-1


The course covers the essential methods and principles for modeling and simulating the structure, properties, and behavior of materials. It focuses on constructing models and identifying approaches to test either theoretical descriptions or experimental observations of materials phenomena on a computer. The course balances breadth versus depth of topics with the goal of producing researchers literate in computational materials science and its applicability across different length scales. Students will construct structure-property models of atomic assemblies, molecules, and solids using first-principles electronic structure (such as density-functional theory), deterministic (molecular dynamics), statistical methods (Monte Carlo and (Un)Supervised Learning), and finite elements models. Computational laboratories will give students extensive hands-on experience with several powerful modern materials modeling codes.

Textbook: Introduction to Computational Materials Science, Richard Lesar.